2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide;hydrochloride

C44H65ClN8O2S — CID 71450372

IUPAC2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide;hydrochloride
SMILESCCCCCCCCCCn1c(CNNC(=O)c2sc(C(=O)NNCc3nc4ccccc4n3CCCCCCCCCC)c(C)c2C)nc2ccccc21.Cl
InChIInChI=1S/C44H64N8O2S.ClH/c1-5-7-9-11-13-15-17-23-29-51-37-27-21-19-25-35(37)47-39(51)31-45-49-43(53)41-33(3)34(4)42(55-41)44(54)50-46-32-40-48-36-26-20-22-28-38(36)52(40)30-24-18-16-14-12-10-8-6-2;/h19-22,25-28,45-46H,5-18,23-24,29-32H2,1-4H3,(H,49,53)(H,50,54);1H
InChIKeyCEEBIZYBXHSMED-UHFFFAOYSA-N
MW805.58 g/mol
LogP10.64
Rot. Bonds26

About 2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide;hydrochloride

2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide;hydrochloride (PubChem CID 71450372) has the molecular formula C44H65ClN8O2S and a molecular weight of 805.58 g/mol. Its IUPAC name is 2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide;hydrochloride.

Molecular Properties

Compound Name2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide;hydrochloride
PubChem CID71450372
Molecular FormulaC44H65ClN8O2S
Molecular Weight805.58 g/mol
Exact Mass804.46
IUPAC Name2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide;hydrochloride
SMILESCCCCCCCCCCn1c(CNNC(=O)c2sc(C(=O)NNCc3nc4ccccc4n3CCCCCCCCCC)c(C)c2C)nc2ccccc21.Cl
InChIInChI=1S/C44H64N8O2S.ClH/c1-5-7-9-11-13-15-17-23-29-51-37-27-21-19-25-35(37)47-39(51)31-45-49-43(53)41-33(3)34(4)42(55-41)44(54)50-46-32-40-48-36-26-20-22-28-38(36)52(40)30-24-18-16-14-12-10-8-6-2;/h19-22,25-28,45-46H,5-18,23-24,29-32H2,1-4H3,(H,49,53)(H,50,54);1H
InChIKeyCEEBIZYBXHSMED-UHFFFAOYSA-N
XLogP10.64
TPSA117.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.58
LogP ≤ 510.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide;hydrochloride?
The IUPAC name of 2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide;hydrochloride (CID 71450372) is 2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide;hydrochloride.
What is the SMILES notation for 2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide;hydrochloride?
The canonical SMILES for 2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide;hydrochloride is CCCCCCCCCCn1c(CNNC(=O)c2sc(C(=O)NNCc3nc4ccccc4n3CCCCCCCCCC)c(C)c2C)nc2ccccc21.Cl.
What is the InChIKey of 2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide;hydrochloride?
The InChIKey is CEEBIZYBXHSMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N8O2S.ClH/c1-5-7-9-11-13-15-17-23-29-51-37-27-21-19-25-35(37)47-39(51)31-45-49-43(53)41-33(3)34(4)42(55-41)44(54)50-46-32-40-48-36-26-20-22-28-38(36)52(40)30-24-18-16-14-12-10-8-6-2;/h19-22,25-28,45-46H,5-18,23-24,29-32H2,1-4H3,(H,49,53)(H,50,54);1H.
What are the key properties of 2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide;hydrochloride?
2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide;hydrochloride has a molecular weight of 805.58 g/mol, XLogP of 10.64, 26 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N',5-N'-bis[(1-decylbenzimidazol-2-yl)methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide;hydrochloride is sourced from PubChem (CID 71450372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).